PubChemLite - 8-bromo-adenosine-5'-monophosphate (C10H13BrN5O7P)

Structural Information

Molecular Formula

SMILES

C1=NC(=C2C(=N1)N(C(=N2)Br)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N

InChI

InChI=1S/C10H13BrN5O7P/c11-10-15-4-7(12)13-2-14-8(4)16(10)9-6(18)5(17)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,17-18H,1H2,(H2,12,13,14)(H2,19,20,21)/t3-,5-,6-,9-/m1/s1

InChIKey

DNPIJKNXFSPNNY-UUOKFMHZSA-N

Compound name

[(2R,3S,4R,5R)-5-(6-amino-8-bromopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	425.98088	187.2
[M+Na]+	447.96282	197.3
[M-H]-	423.96632	188.4
[M+NH4]+	443.00742	196.3
[M+K]+	463.93676	188.4
[M+H-H2O]+	407.97086	183.5
[M+HCOO]-	469.97180	202.5
[M+CH3COO]-	483.98745	213.5
[M+Na-2H]-	445.94827	187.0
[M]+	424.97305	206.3
[M]-	424.97415	206.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

425.98088

187.2

[M+Na]+

447.96282

197.3

[M-H]-

423.96632

188.4

[M+NH4]+

443.00742

196.3

[M+K]+

463.93676

188.4

[M+H-H2O]+

407.97086

183.5

[M+HCOO]-

469.97180

202.5

[M+CH3COO]-

483.98745

213.5

[M+Na-2H]-

445.94827

187.0

[M]+

424.97305

206.3

[M]-

424.97415

206.3

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

8-bromo-adenosine-5'-monophosphate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe